AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.
GNU General Public License v3.0
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Aaron finishes but still says there are jobs awaiting other jobs #30
Closed
swheele2 closed 4 years ago
Perhaps this is a case where conformations are eliminated, but the status is not being updated properly.
See /home/swheele2/chem/Tony/Example on Ada
For example, here's the end of It-indole.log Lig1-Sub7/ts3/Cf1 finished normally Lig1-Sub7/ts3/Cf2 finished normally
Repeated conformers: Lig1-Sub3/ts2/Cf3 Lig1-Sub3/ts3/Cf2 Lig1-Sub6/ts2/Cf4 Lig1-Sub6/ts3/Cf4 Lig1-Sub7/ts2/Cf3 Lig1-Sub7/ts3/Cf7 Lig1-Sub7/ts3/Cf3
Jobs that have not been started and are awaiting other jobs to finish: Lig1-Sub7/ts2/Cf4 Lig1-Sub7/ts3/Cf8 Lig1-Sub7/ts3/Cf4
Aaron finished, terminated normally AARON stopped Fri Aug 10 06:16:13 2018